N-[(2S)-1-[[(2S)-2-aminopropanoyl]-butylsulfonylamino]-3-naphthalen-2-yl-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide

C39H42N4O6S — CID 67710960

IUPACN-[(2S)-1-[[(2S)-2-aminopropanoyl]-butylsulfonylamino]-3-naphthalen-2-yl-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
SMILESCCCCS(=O)(=O)N(C(=O)[C@H](C)N)C(=O)[C@H](C(c1ccc(-c2ccno2)cc1)c1ccc2ccccc2c1)N(C)C(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C39H42N4O6S/c1-6-7-20-50(47,48)43(37(44)27(4)40)39(46)36(42(5)38(45)33-22-25(2)21-26(3)23-33)35(32-17-12-28-10-8-9-11-31(28)24-32)30-15-13-29(14-16-30)34-18-19-41-49-34/h8-19,21-24,27,35-36H,6-7,20,40H2,1-5H3/t27-,35?,36-/m0/s1
InChIKeyZXVMFGJMOJQJHR-QQEJUXGCSA-N
MW694.85 g/mol
LogP6.22
Rot. Bonds12

About N-[(2S)-1-[[(2S)-2-aminopropanoyl]-butylsulfonylamino]-3-naphthalen-2-yl-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide

N-[(2S)-1-[[(2S)-2-aminopropanoyl]-butylsulfonylamino]-3-naphthalen-2-yl-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide (PubChem CID 67710960) has the molecular formula C39H42N4O6S and a molecular weight of 694.85 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-2-aminopropanoyl]-butylsulfonylamino]-3-naphthalen-2-yl-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-2-aminopropanoyl]-butylsulfonylamino]-3-naphthalen-2-yl-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
PubChem CID67710960
Molecular FormulaC39H42N4O6S
Molecular Weight694.85 g/mol
Exact Mass694.28
IUPAC NameN-[(2S)-1-[[(2S)-2-aminopropanoyl]-butylsulfonylamino]-3-naphthalen-2-yl-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
SMILESCCCCS(=O)(=O)N(C(=O)[C@H](C)N)C(=O)[C@H](C(c1ccc(-c2ccno2)cc1)c1ccc2ccccc2c1)N(C)C(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C39H42N4O6S/c1-6-7-20-50(47,48)43(37(44)27(4)40)39(46)36(42(5)38(45)33-22-25(2)21-26(3)23-33)35(32-17-12-28-10-8-9-11-31(28)24-32)30-15-13-29(14-16-30)34-18-19-41-49-34/h8-19,21-24,27,35-36H,6-7,20,40H2,1-5H3/t27-,35?,36-/m0/s1
InChIKeyZXVMFGJMOJQJHR-QQEJUXGCSA-N
XLogP6.22
TPSA143.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.85
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-1-[[(2S)-2-aminopropanoyl]-butylsulfonylamino]-3-naphthalen-2-yl-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-2-aminopropanoyl]-butylsulfonylamino]-3-naphthalen-2-yl-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?
The IUPAC name of N-[(2S)-1-[[(2S)-2-aminopropanoyl]-butylsulfonylamino]-3-naphthalen-2-yl-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide (CID 67710960) is N-[(2S)-1-[[(2S)-2-aminopropanoyl]-butylsulfonylamino]-3-naphthalen-2-yl-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-2-aminopropanoyl]-butylsulfonylamino]-3-naphthalen-2-yl-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-2-aminopropanoyl]-butylsulfonylamino]-3-naphthalen-2-yl-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide is CCCCS(=O)(=O)N(C(=O)[C@H](C)N)C(=O)[C@H](C(c1ccc(-c2ccno2)cc1)c1ccc2ccccc2c1)N(C)C(=O)c1cc(C)cc(C)c1.
What is the InChIKey of N-[(2S)-1-[[(2S)-2-aminopropanoyl]-butylsulfonylamino]-3-naphthalen-2-yl-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?
The InChIKey is ZXVMFGJMOJQJHR-QQEJUXGCSA-N. The full InChI is InChI=1S/C39H42N4O6S/c1-6-7-20-50(47,48)43(37(44)27(4)40)39(46)36(42(5)38(45)33-22-25(2)21-26(3)23-33)35(32-17-12-28-10-8-9-11-31(28)24-32)30-15-13-29(14-16-30)34-18-19-41-49-34/h8-19,21-24,27,35-36H,6-7,20,40H2,1-5H3/t27-,35?,36-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-2-aminopropanoyl]-butylsulfonylamino]-3-naphthalen-2-yl-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide?
N-[(2S)-1-[[(2S)-2-aminopropanoyl]-butylsulfonylamino]-3-naphthalen-2-yl-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide has a molecular weight of 694.85 g/mol, XLogP of 6.22, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-2-aminopropanoyl]-butylsulfonylamino]-3-naphthalen-2-yl-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide is sourced from PubChem (CID 67710960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).